(3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)

C24H30F9N3O7 — CID 171685971

About (3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)

(3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 171685971) has the molecular formula C24H30F9N3O7 and a molecular weight of 643.50 g/mol. Its IUPAC name is (3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 171685971
• Molecular Formula: C24H30F9N3O7
• Molecular Weight: 643.50 g/mol
• Exact Mass: 643.19
• IUPAC Name: (3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CC[C@H]3[C@H]2CCN3CC2CCOCC2)c1
• InChI: InChI=1S/C18H27N3O.3C2HF3O2/c1-2-16(12-19-7-1)14-21-9-4-17-18(21)3-8-20(17)13-15-5-10-22-11-6-15;3*3-2(4,5)1(6)7/h1-2,7,12,15,17-18H,3-6,8-11,13-14H2;3*(H,6,7)/t17-,18+;;;/m0.../s1
• InChIKey: SDAUYMKEVJPHQY-YUSCPYEQSA-N
• XLogP: 4.06
• TPSA: 140.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.50
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (CID 171685971) is (3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CC[C@H]3[C@H]2CCN3CC2CCOCC2)c1.

What is the InChIKey of (3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is SDAUYMKEVJPHQY-YUSCPYEQSA-N. The full InChI is InChI=1S/C18H27N3O.3C2HF3O2/c1-2-16(12-19-7-1)14-21-9-4-17-18(21)3-8-20(17)13-15-5-10-22-11-6-15;3*3-2(4,5)1(6)7/h1-2,7,12,15,17-18H,3-6,8-11,13-14H2;3*(H,6,7)/t17-,18+;;;/m0.../s1.

What are the key properties of (3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

(3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 643.50 g/mol, XLogP of 4.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-1-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171685971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).